Navigation

HEAS Data Platform · Materials Science Database

KSmTeCl2O3

Alexandria ALEX

Alex-ID: agm010880693 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KSmTeCl2O3
Alex-ID
agm010880693
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
406.52
ų
Cell a
6.8075
Å
Cell b
7.2822
Å
Cell c
8.8647
Å
α angle
99.96
°
β angle
110.06
°
γ angle
85.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSmTeCl2O3
K
2.00 · 12.5%
Sm
2.00 · 12.5%
Te
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-2.4616
eV/atom
Corrected total energy
-92.0852
eV
Raw total energy
-87.8715
eV

Electronic Structure

Indirect band gap
3.9077
eV
Direct band gap
3.9077
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E3_56_spg2

Decomposition

K2Sm3Te4(ClO4)3 K2SmCl5

Computed at

2024-10-25 13:23:21.465162

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010880693).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010880693
data_agm010880693
_cell_length_a     6.80751
_cell_length_b     7.28222
_cell_length_c     8.86467
_cell_angle_alpha  99.95935
_cell_angle_beta   110.05666
_cell_angle_gamma  85.69131
_cell_volume       406.52439
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.71972 0.72240 0.60678 1.00000
  K2 K 0.28028 0.27760 0.39322 1.00000
  Sm1 Sm 0.63909 0.24928 0.03419 1.00000
  Sm2 Sm 0.36091 0.75072 0.96581 1.00000
  Te1 Te 0.90057 0.73679 0.10432 1.00000
  Te2 Te 0.09943 0.26321 0.89568 1.00000
  Cl1 Cl 0.75091 0.34413 0.36409 1.00000
  Cl2 Cl 0.24909 0.65587 0.63591 1.00000
  Cl3 Cl 0.38988 0.84885 0.28765 1.00000
  Cl4 Cl 0.61012 0.15115 0.71235 1.00000
  O1 O 0.67723 0.56510 0.00512 1.00000
  O2 O 0.32277 0.43490 0.99488 1.00000
  O3 O 0.69915 0.93324 0.05968 1.00000
  O4 O 0.30085 0.06676 0.94032 1.00000
  O5 O 0.00051 0.27306 0.07059 1.00000
  O6 O 0.99949 0.72694 0.92941 1.00000
Get direct link